sci_form/nmr/
mod.rs

1//! NMR Spectroscopy module: chemical shift prediction and spectrum generation.
2//!
3//! Implements Phase D3 of the spectroscopy roadmap:
4//! - HOSE code generation for atomic environment characterization
5//! - Empirical chemical shift prediction for ¹H and ¹³C
6//! - J-coupling estimation via Karplus equation
7//! - Lorentzian-broadened NMR spectrum generation
8
9pub mod coupling;
10pub mod hose;
11pub mod nucleus;
12pub mod shifts;
13pub mod spectrum;
14
15#[cfg(feature = "parallel")]
16pub use coupling::ensemble_averaged_j_couplings_parallel;
17pub use coupling::{ensemble_averaged_j_couplings, predict_j_couplings, JCoupling, KarplusParams};
18pub use hose::{HoseCode, HoseShiftLookup};
19pub use nucleus::NmrNucleus;
20pub use shifts::{
21    predict_chemical_shifts, predict_chemical_shifts_for_nucleus, ChemicalShift, NmrShiftResult,
22    NucleusShiftSeries,
23};
24pub use spectrum::{compute_nmr_spectrum, NmrPeak, NmrSpectrum, PeakIntegration};
sci_form/nmr/mod.rs

sci_form/nmr/
mod.rs
